Gemichalcone C
PubChem CID: 10626094
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| Compound Synonyms | Gemichalcone C, 3'-(4-Feruloyloxy-3-methylbutyl-2(Z)-enyl)-2,4,2',4'-tetrahydroxychalcone, gemichalcones C, CHEMBL499860, SCHEMBL6819152, CHEBI:192467, LMPK12120124, [(Z)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C30H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFKHJNZDWNKYOY-DBLNWHOKSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.573 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.104 |
| Compound Name | Gemichalcone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 532.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.392417461538463 |
| Inchi | InChI=1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3- |
| Smiles | C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)/COC(=O)/C=C/C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hypericum Geminiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all